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CaMgAg

Alexandria ALEX

Alex-ID: agm005595052 · Space group: Imma (#74)

Basic Information

Formula
CaMgAg
Alex-ID
agm005595052
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
147.28
ų
Cell a
5.8753
Å
Cell b
5.8753
Å
Cell c
5.8753
Å
α angle
93.36
°
β angle
118.59
°
γ angle
117.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMgAg
Ca
2.00 · 33.3%
Mg
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.2448
eV/atom
Corrected total energy
-14.3646
eV
Raw total energy
-14.3646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

CaMgAg

Computed at

2023-06-17 19:11:41.981786

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005595052).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005595052
data_agm005595052
_cell_length_a     5.87528
_cell_length_b     5.87528
_cell_length_c     5.87528
_cell_angle_alpha  93.36001
_cell_angle_beta   118.58957
_cell_angle_gamma  117.57170
_cell_volume       147.27998
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.25000 0.11894 0.86894 1.00000
  Ca2 Ca 0.75000 0.88106 0.13106 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
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